4-[5-bromo-2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid

C14H17BrN2O3 — CID 76992511

IUPAC4-[5-bromo-2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1cc(Br)ccc1N(C)C
InChIInChI=1S/C14H17BrN2O3/c1-8(9(2)14(19)20)13(18)16-11-7-10(15)5-6-12(11)17(3)4/h5-7H,1-4H3,(H,16,18)(H,19,20)
InChIKeyHHQGHWCBZHIJSP-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.87
Rot. Bonds4

About 4-[5-bromo-2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[5-bromo-2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992511) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-[5-bromo-2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[5-bromo-2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992511
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name4-[5-bromo-2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1cc(Br)ccc1N(C)C
InChIInChI=1S/C14H17BrN2O3/c1-8(9(2)14(19)20)13(18)16-11-7-10(15)5-6-12(11)17(3)4/h5-7H,1-4H3,(H,16,18)(H,19,20)
InChIKeyHHQGHWCBZHIJSP-UHFFFAOYSA-N
XLogP2.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-bromo-2-(dimethylamino)phenyl]acetamide
CID 60651446
4-(5-bromo-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991537
(Z)-4-[[4-(dimethylamino)-3-pyridinyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55169837
N-[5-bromo-2-(dimethylamino)phenyl]-2-chloropropanamide
CID 43700570
N-[5-bromo-2-(dimethylamino)phenyl]-2-(methylamino)propanamide
CID 62639676
2-[5-bromo-2-(dimethylamino)anilino]propanoic acid
CID 66174739
2,2,2-trifluoroethyl N-[5-bromo-2-(dimethylamino)phenyl]carbamate
CID 65173773
(2S)-2-amino-N-[5-bromo-2-(dimethylamino)phenyl]butanamide
CID 79024173
N-[5-bromo-2-(dimethylamino)phenyl]-2-methyl-3-(methylamino)propanamide
CID 79196694
2-amino-N-[5-bromo-2-(dimethylamino)phenyl]benzamide
CID 61213111
4-[(4-bromo-2-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992025
N-[5-bromo-2-(dimethylamino)phenyl]-3-(ethylamino)propanamide
CID 62833936

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[5-bromo-2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992511) is 4-[5-bromo-2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[5-bromo-2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[5-bromo-2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)Nc1cc(Br)ccc1N(C)C.
What is the InChIKey of 4-[5-bromo-2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is HHQGHWCBZHIJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-8(9(2)14(19)20)13(18)16-11-7-10(15)5-6-12(11)17(3)4/h5-7H,1-4H3,(H,16,18)(H,19,20).
What are the key properties of 4-[5-bromo-2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[5-bromo-2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 341.21 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).